About (2S)-2-[[2-(2-methylphenyl)-5-(2-phenylethyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
(2S)-2-[[2-(2-methylphenyl)-5-(2-phenylethyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10745325) has the molecular formula C33H34N2O4S
and a molecular weight of 554.71 g/mol. Its IUPAC name is (2S)-2-[[2-(2-methylphenyl)-5-(2-phenylethyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[2-(2-methylphenyl)-5-(2-phenylethyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid |
|---|
| PubChem CID | 10745325 |
|---|
| Molecular Formula | C33H34N2O4S |
|---|
| Molecular Weight | 554.71 g/mol |
|---|
| Exact Mass | 554.22 |
|---|
| IUPAC Name | (2S)-2-[[2-(2-methylphenyl)-5-(2-phenylethyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid |
|---|
| SMILES | CSCC[C@H](NC(=O)c1cc(CCc2ccccc2)c(COc2cccnc2)cc1-c1ccccc1C)C(=O)O |
|---|
| InChI | InChI=1S/C33H34N2O4S/c1-23-9-6-7-13-28(23)29-20-26(22-39-27-12-8-17-34-21-27)25(15-14-24-10-4-3-5-11-24)19-30(29)32(36)35-31(33(37)38)16-18-40-2/h3-13,17,19-21,31H,14-16,18,22H2,1-2H3,(H,35,36)(H,37,38)/t31-/m0/s1 |
|---|
| InChIKey | SUAIAZWSTKYCLP-HKBQPEDESA-N |
|---|
| XLogP | 6.36 |
|---|
| TPSA | 88.52 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 13 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 554.71 |
| LogP ≤ 5 | 6.36 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze (2S)-2-[[2-(2-methylphenyl)-5-(2-phenylethyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[2-(2-methylphenyl)-5-(2-phenylethyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(2-methylphenyl)-5-(2-phenylethyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 10745325) is (2S)-2-[[2-(2-methylphenyl)-5-(2-phenylethyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-methylphenyl)-5-(2-phenylethyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-methylphenyl)-5-(2-phenylethyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1cc(CCc2ccccc2)c(COc2cccnc2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-methylphenyl)-5-(2-phenylethyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is SUAIAZWSTKYCLP-HKBQPEDESA-N. The full InChI is InChI=1S/C33H34N2O4S/c1-23-9-6-7-13-28(23)29-20-26(22-39-27-12-8-17-34-21-27)25(15-14-24-10-4-3-5-11-24)19-30(29)32(36)35-31(33(37)38)16-18-40-2/h3-13,17,19-21,31H,14-16,18,22H2,1-2H3,(H,35,36)(H,37,38)/t31-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-methylphenyl)-5-(2-phenylethyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-(2-methylphenyl)-5-(2-phenylethyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 554.71 g/mol, XLogP of 6.36, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-methylphenyl)-5-(2-phenylethyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10745325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).